A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

Property prediction of crystalline solids from composition and crystal structure

(2016) Bruno A. Calfa et al.   AICHE JOURNAL

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

Adaptive Strategies for Materials Design using Uncertainties

(2016) Prasanna V. Balachandran et al.   Scientific Reports

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

(2015) Olexandr Isayev et al.   CHEMISTRY OF MATERIALS

Crystal structure representations for machine learning models of formation energies

(2015) Felix Faber et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

(2015) Atsuto Seko et al.   PHYSICAL REVIEW LETTERS

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

A database to enable discovery and design of piezoelectric materials

(2015) Maarten de Jong et al.   Scientific Data

Dissolving the Periodic Table in Cubic Zirconia: Data Mining to Discover Chemical Trends

(2014) Bryce Meredig et al.   CHEMISTRY OF MATERIALS

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling

(2014) Jesús Carrete et al.   Physical Review X

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

(2013) K. Lejaeghere et al.   CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Bulk modulus for polar covalent crystals

(2013) Bo Xu et al.   Scientific Reports

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion

(2012) Haiyang Niu et al.   Scientific Reports

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

Poisson's ratio and modern materials

(2011) G. N. Greaves et al.   NATURE MATERIALS

Hardness ofT-carbon: Density functional theory calculations

(2011) Xing-Qiu Chen et al.   PHYSICAL REVIEW B

Understanding the hcp anisotropy in Cd and Zn: the role of electron correlation in determining the potential energy surface

(2009) Nicola Gaston et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS